4-nitrophenyl propan-2-yl methylphosphonate , CAS No.3735-97-5

CAS: 3735-97-5 Cat. No.: N669702 Molecular Weight: 259.2 PubChem CID: 77324

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 1.9

Names and Identifiers

• Canonical Smiles: CC(C)OP(=O)(C)OC1=CC=C(N(=O)=O)C=C1
• IUPAC Name: 1-[methyl(propan-2-yloxy)phosphoryl]oxy-4-nitrobenzene
• InChIKey: YSHVIWJFWCEDSQ-UHFFFAOYSA-N
• INCHI: 1S/C10H14NO5P/c1-8(2)15-17(3,14)16-10-6-4-9(5-7-10)11(12)13/h4-8H,1-3H3
• Isomeric SMILES: CC(C)OP(=O)(C)OC1=CC=C(C=C1)[N+](=O)[O-]
• Alternate CAS: 152322-41-3,3735-97-5
• PubChem CID: 77324
• MeSH Entry Terms: 4-nitrophenyl 2-propylmethylphosphonate;IMN-4-NO2Ph
• Molecular Weight: 259.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenoxy compounds Nitroaromatic compounds Phosphonic acid diesters Phosphonic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phosphonic acid diester - Phosphonic acid ester - Organophosphonic acid derivative - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 259.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 259.061 Da
• Monoisotopic Mass: 259.061 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 306.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1